2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine

C58H33N3S2 — CID 164720986

IUPAC2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc6ccc7c(c6c5c4)C4(c5ccccc5-c5ccccc54)c4cc5sc6ccccc6c5cc4-7)cc3)n2)cc1
InChIInChI=1S/C58H33N3S2/c1-3-13-35(14-4-1)55-59-56(36-15-5-2-6-16-36)61-57(60-55)37-25-23-34(24-26-37)38-27-29-50-45(31-38)53-51(62-50)30-28-42-43-32-44-41-19-9-12-22-49(41)63-52(44)33-48(43)58(54(42)53)46-20-10-7-17-39(46)40-18-8-11-21-47(40)58/h1-33H
InChIKeySDWVLXIARRCMQH-UHFFFAOYSA-N
MW836.06 g/mol
LogP15.62
Rot. Bonds4

About 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine

2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine (PubChem CID 164720986) has the molecular formula C58H33N3S2 and a molecular weight of 836.06 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine
PubChem CID164720986
Molecular FormulaC58H33N3S2
Molecular Weight836.06 g/mol
Exact Mass835.21
IUPAC Name2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc6ccc7c(c6c5c4)C4(c5ccccc5-c5ccccc54)c4cc5sc6ccccc6c5cc4-7)cc3)n2)cc1
InChIInChI=1S/C58H33N3S2/c1-3-13-35(14-4-1)55-59-56(36-15-5-2-6-16-36)61-57(60-55)37-25-23-34(24-26-37)38-27-29-50-45(31-38)53-51(62-50)30-28-42-43-32-44-41-19-9-12-22-49(41)63-52(44)33-48(43)58(54(42)53)46-20-10-7-17-39(46)40-18-8-11-21-47(40)58/h1-33H
InChIKeySDWVLXIARRCMQH-UHFFFAOYSA-N
XLogP15.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.06
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-21-ylphenyl)-1,3,5-triazine
CID 164720901
2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 118507970
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[24-oxa-11-thiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-21-ylphenyl)-1,3,5-triazine
CID 164720983
2-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153368858
2-(7,7-diphenylfluoreno[2,3-b][1]benzothiol-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163680358
2,4-diphenyl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 153369473
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460644
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-[4-[3-[4-(9-dibenzothiophen-2-ylfluoren-9-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146581823
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-9-yl-1,3,5-triazine
CID 167340545

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine (CID 164720986) is 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc6ccc7c(c6c5c4)C4(c5ccccc5-c5ccccc54)c4cc5sc6ccccc6c5cc4-7)cc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine?
The InChIKey is SDWVLXIARRCMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N3S2/c1-3-13-35(14-4-1)55-59-56(36-15-5-2-6-16-36)61-57(60-55)37-25-23-34(24-26-37)38-27-29-50-45(31-38)53-51(62-50)30-28-42-43-32-44-41-19-9-12-22-49(41)63-52(44)33-48(43)58(54(42)53)46-20-10-7-17-39(46)40-18-8-11-21-47(40)58/h1-33H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine?
2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine has a molecular weight of 836.06 g/mol, XLogP of 15.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164720986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).